butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one

C15H30N2O — CID 168923287

IUPACbutane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one
SMILESCCCC.CCN1C[C@H]2CC1CN2C(=O)C(C)C
InChIInChI=1S/C11H20N2O.C4H10/c1-4-12-6-10-5-9(12)7-13(10)11(14)8(2)3;1-3-4-2/h8-10H,4-7H2,1-3H3;3-4H2,1-2H3/t9?,10-;/m1./s1
InChIKeyNBQLKRGUCNZWQO-FJYJDOHQSA-N
MW254.42 g/mol
LogP2.75
Rot. Bonds3

About butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one

butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one (PubChem CID 168923287) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Namebutane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one
PubChem CID168923287
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Namebutane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one
SMILESCCCC.CCN1C[C@H]2CC1CN2C(=O)C(C)C
InChIInChI=1S/C11H20N2O.C4H10/c1-4-12-6-10-5-9(12)7-13(10)11(14)8(2)3;1-3-4-2/h8-10H,4-7H2,1-3H3;3-4H2,1-2H3/t9?,10-;/m1./s1
InChIKeyNBQLKRGUCNZWQO-FJYJDOHQSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one?
The IUPAC name of butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one (CID 168923287) is butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one?
The canonical SMILES for butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one is CCCC.CCN1C[C@H]2CC1CN2C(=O)C(C)C.
What is the InChIKey of butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one?
The InChIKey is NBQLKRGUCNZWQO-FJYJDOHQSA-N. The full InChI is InChI=1S/C11H20N2O.C4H10/c1-4-12-6-10-5-9(12)7-13(10)11(14)8(2)3;1-3-4-2/h8-10H,4-7H2,1-3H3;3-4H2,1-2H3/t9?,10-;/m1./s1.
What are the key properties of butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one?
butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one has a molecular weight of 254.42 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 168923287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).